REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cx5_1_R DATA FIRST_RESID 2 DATA SEQUENCE PQSFTSIARI GDYILKSPVL SKLCVPVANQ FINLAGYKKL GLKFDDLIAE DATA SEQUENCE ENPIMQTALR RLPEDESYAR AYRIIRAHQT ELTHHLLPRN EWIKAQEDVP DATA SEQUENCE YLLPYILEAE AAAKEKDELD NIEVSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.268 177.300 -0.053 0.000 1.155 2 P CA 0.000 63.082 63.100 -0.031 0.000 0.800 2 P CB 0.000 31.685 31.700 -0.026 0.000 0.726 3 Q N 2.283 122.030 119.800 -0.089 0.000 2.289 3 Q HA 0.397 4.744 4.340 0.012 0.000 0.273 3 Q C 0.087 175.993 176.000 -0.156 0.000 1.029 3 Q CA -0.024 55.711 55.803 -0.112 0.000 0.896 3 Q CB 0.676 29.333 28.738 -0.135 0.000 1.182 3 Q HN 0.369 nan 8.270 nan 0.000 0.385 4 S N 2.964 118.610 115.700 -0.089 0.000 2.579 4 S HA 0.094 4.571 4.470 0.012 0.000 0.275 4 S C 0.464 175.012 174.600 -0.085 0.000 1.345 4 S CA -0.448 57.729 58.200 -0.037 0.000 1.031 4 S CB 0.399 63.614 63.200 0.024 0.000 0.892 4 S HN 0.647 nan 8.310 nan 0.000 0.529 5 F N 0.945 120.903 119.950 0.013 0.000 2.407 5 F HA 0.031 4.565 4.527 0.012 0.000 0.299 5 F C 2.747 178.552 175.800 0.007 0.000 1.097 5 F CA 1.115 59.125 58.000 0.016 0.000 1.422 5 F CB -0.753 38.260 39.000 0.022 0.000 1.067 5 F HN 0.616 nan 8.300 nan 0.000 0.539 6 T N -1.592 113.058 114.554 0.159 0.000 2.821 6 T HA -0.196 4.161 4.350 0.012 0.000 0.267 6 T C 2.291 177.018 174.700 0.046 0.000 1.046 6 T CA 1.597 63.750 62.100 0.089 0.000 1.139 6 T CB -0.355 68.550 68.868 0.061 0.000 0.871 6 T HN 0.251 nan 8.240 nan 0.000 0.454 7 S N 0.514 116.224 115.700 0.017 0.000 2.387 7 S HA 0.034 4.511 4.470 0.012 0.000 0.226 7 S C 2.046 176.630 174.600 -0.027 0.000 1.026 7 S CA 0.507 58.697 58.200 -0.016 0.000 0.972 7 S CB -0.415 62.762 63.200 -0.038 0.000 0.814 7 S HN 0.463 nan 8.310 nan 0.000 0.477 8 I N 1.740 122.284 120.570 -0.043 0.000 2.226 8 I HA -0.130 4.047 4.170 0.012 0.000 0.245 8 I C 2.848 178.967 176.117 0.002 0.000 1.100 8 I CA 1.166 62.434 61.300 -0.054 0.000 1.374 8 I CB -0.526 37.403 38.000 -0.118 0.000 1.057 8 I HN 0.387 nan 8.210 nan 0.000 0.413 9 A N 0.779 123.627 122.820 0.047 0.000 1.898 9 A HA -0.228 4.099 4.320 0.012 0.000 0.216 9 A C 2.446 180.056 177.584 0.044 0.000 1.181 9 A CA 1.651 53.722 52.037 0.057 0.000 0.620 9 A CB -0.626 18.420 19.000 0.077 0.000 0.819 9 A HN 0.355 nan 8.150 nan 0.000 0.442 10 R N -0.113 120.407 120.500 0.034 0.000 2.080 10 R HA -0.119 4.228 4.340 0.012 0.000 0.236 10 R C 1.941 178.268 176.300 0.046 0.000 1.137 10 R CA 2.032 58.153 56.100 0.034 0.000 0.943 10 R CB -0.431 29.875 30.300 0.009 0.000 0.846 10 R HN 0.536 nan 8.270 nan 0.000 0.431 11 I N 0.092 120.671 120.570 0.015 0.000 2.202 11 I HA -0.149 4.028 4.170 0.012 0.000 0.242 11 I C 2.527 178.686 176.117 0.070 0.000 1.091 11 I CA 1.408 62.719 61.300 0.018 0.000 1.368 11 I CB -0.669 37.315 38.000 -0.027 0.000 1.058 11 I HN 0.438 nan 8.210 nan 0.000 0.410 12 G N 0.525 109.348 108.800 0.038 0.000 2.418 12 G HA2 -0.235 3.732 3.960 0.012 0.000 0.217 12 G HA3 -0.235 3.732 3.960 0.012 0.000 0.217 12 G C 1.277 176.207 174.900 0.051 0.000 1.158 12 G CA 0.884 46.003 45.100 0.032 0.000 0.771 12 G HN 0.277 nan 8.290 nan 0.000 0.545 13 D N -0.579 119.858 120.400 0.061 0.000 2.144 13 D HA -0.120 4.528 4.640 0.012 0.000 0.199 13 D C 1.903 178.241 176.300 0.063 0.000 0.984 13 D CA 0.709 54.741 54.000 0.052 0.000 0.834 13 D CB -0.293 40.539 40.800 0.053 0.000 0.955 13 D HN 0.408 nan 8.370 nan 0.000 0.465 14 Y N 1.302 121.595 120.300 -0.012 0.000 2.181 14 Y HA -0.159 4.398 4.550 0.012 0.000 0.288 14 Y C 2.213 178.105 175.900 -0.014 0.000 1.146 14 Y CA 1.268 59.361 58.100 -0.013 0.000 1.164 14 Y CB -0.229 38.222 38.460 -0.015 0.000 0.982 14 Y HN -0.094 nan 8.280 nan 0.000 0.515 15 I N -1.069 119.552 120.570 0.086 0.000 2.252 15 I HA -0.283 3.894 4.170 0.012 0.000 0.245 15 I C 1.984 178.067 176.117 -0.058 0.000 1.102 15 I CA 0.742 62.047 61.300 0.009 0.000 1.385 15 I CB -0.371 37.655 38.000 0.044 0.000 1.064 15 I HN 0.221 nan 8.210 nan 0.000 0.414 16 L N 0.778 121.980 121.223 -0.035 0.000 2.083 16 L HA -0.173 4.174 4.340 0.012 0.000 0.209 16 L C 2.164 178.996 176.870 -0.064 0.000 1.083 16 L CA 1.828 56.646 54.840 -0.037 0.000 0.752 16 L CB -0.731 41.319 42.059 -0.014 0.000 0.899 16 L HN 0.141 nan 8.230 nan 0.000 0.433 17 K N -1.612 118.730 120.400 -0.097 0.000 2.459 17 K HA 0.058 4.385 4.320 0.012 0.000 0.193 17 K C 0.676 177.180 176.600 -0.161 0.000 1.030 17 K CA 0.086 56.305 56.287 -0.113 0.000 1.026 17 K CB 0.123 32.558 32.500 -0.109 0.000 0.809 17 K HN 0.106 nan 8.250 nan 0.000 0.504 18 S N 1.395 116.974 115.700 -0.203 0.000 2.423 18 S HA 0.225 4.702 4.470 0.012 0.000 0.317 18 S C -2.107 172.424 174.600 -0.114 0.000 1.065 18 S CA -2.038 56.039 58.200 -0.205 0.000 1.111 18 S CB 1.013 64.029 63.200 -0.307 0.000 0.968 18 S HN -0.127 nan 8.310 nan 0.000 0.474 19 P HA -0.148 nan 4.420 nan 0.000 0.216 19 P C 1.401 178.674 177.300 -0.043 0.000 1.150 19 P CA 0.869 63.937 63.100 -0.053 0.000 0.843 19 P CB 0.096 31.770 31.700 -0.044 0.000 0.787 20 V N -0.507 119.378 119.914 -0.048 0.000 2.229 20 V HA -0.197 3.931 4.120 0.012 0.000 0.243 20 V C 2.414 178.491 176.094 -0.028 0.000 1.042 20 V CA 1.587 63.868 62.300 -0.032 0.000 1.000 20 V CB -1.371 30.436 31.823 -0.028 0.000 0.637 20 V HN 0.030 nan 8.190 nan 0.000 0.446 21 L N 0.273 121.474 121.223 -0.036 0.000 2.083 21 L HA -0.133 4.214 4.340 0.012 0.000 0.209 21 L C 2.712 179.568 176.870 -0.023 0.000 1.083 21 L CA 2.227 57.054 54.840 -0.021 0.000 0.752 21 L CB -1.712 40.339 42.059 -0.014 0.000 0.899 21 L HN 0.477 nan 8.230 nan 0.000 0.433 22 S N -0.244 115.435 115.700 -0.036 0.000 2.370 22 S HA -0.210 4.267 4.470 0.012 0.000 0.226 22 S C 1.992 176.582 174.600 -0.016 0.000 1.033 22 S CA 1.409 59.593 58.200 -0.028 0.000 1.011 22 S CB 0.054 63.233 63.200 -0.035 0.000 0.852 22 S HN 0.385 nan 8.310 nan 0.000 0.457 23 K N -0.118 120.272 120.400 -0.016 0.000 2.217 23 K HA 0.041 4.368 4.320 0.012 0.000 0.202 23 K C 1.894 178.491 176.600 -0.005 0.000 1.051 23 K CA 0.884 57.166 56.287 -0.009 0.000 0.952 23 K CB -0.146 32.348 32.500 -0.010 0.000 0.736 23 K HN 0.298 nan 8.250 nan 0.000 0.453 24 L N -0.179 121.040 121.223 -0.007 0.000 2.202 24 L HA -0.033 4.314 4.340 0.012 0.000 0.205 24 L C 1.742 178.610 176.870 -0.004 0.000 1.083 24 L CA 1.413 56.250 54.840 -0.004 0.000 0.790 24 L CB 0.080 42.137 42.059 -0.004 0.000 0.942 24 L HN 0.099 nan 8.230 nan 0.000 0.452 25 C N -2.555 116.741 119.300 -0.007 0.000 2.520 25 C HA 0.108 4.576 4.460 0.012 0.000 0.291 25 C C 2.581 177.566 174.990 -0.008 0.000 1.364 25 C CA 0.282 59.293 59.018 -0.012 0.000 1.781 25 C CB -0.201 27.529 27.740 -0.016 0.000 2.171 25 C HN 0.347 nan 8.230 nan 0.000 0.516 26 V N 2.498 122.409 119.914 -0.004 0.000 2.278 26 V HA -0.192 3.935 4.120 0.012 0.000 0.251 26 V C -0.298 175.806 176.094 0.016 0.000 1.062 26 V CA 2.473 64.776 62.300 0.004 0.000 1.038 26 V CB -1.888 29.937 31.823 0.004 0.000 0.646 26 V HN 0.398 nan 8.190 nan 0.000 0.447 27 P HA -0.083 nan 4.420 nan 0.000 0.217 27 P C 1.905 179.225 177.300 0.033 0.000 1.150 27 P CA 1.156 64.269 63.100 0.023 0.000 0.832 27 P CB -0.066 31.644 31.700 0.017 0.000 0.787 28 V N 0.209 120.140 119.914 0.028 0.000 2.343 28 V HA -0.244 3.883 4.120 0.012 0.000 0.247 28 V C 2.456 178.594 176.094 0.073 0.000 1.051 28 V CA 2.228 64.552 62.300 0.040 0.000 1.036 28 V CB -1.781 30.049 31.823 0.013 0.000 0.654 28 V HN 0.099 nan 8.190 nan 0.000 0.451 29 A N 0.455 123.304 122.820 0.048 0.000 1.933 29 A HA -0.265 4.062 4.320 0.012 0.000 0.218 29 A C 2.041 179.710 177.584 0.142 0.000 1.175 29 A CA 2.262 54.346 52.037 0.079 0.000 0.628 29 A CB -0.866 18.145 19.000 0.018 0.000 0.814 29 A HN 0.699 nan 8.150 nan 0.000 0.444 30 N N -1.025 117.726 118.700 0.086 0.000 2.120 30 N HA -0.200 4.547 4.740 0.012 0.000 0.188 30 N C 1.976 177.526 175.510 0.067 0.000 1.024 30 N CA 1.381 54.473 53.050 0.070 0.000 0.852 30 N CB -0.131 38.383 38.487 0.045 0.000 1.003 30 N HN 0.516 nan 8.380 nan 0.000 0.424 31 Q N 0.546 120.393 119.800 0.079 0.000 2.172 31 Q HA -0.036 4.311 4.340 0.012 0.000 0.200 31 Q C 1.593 177.639 176.000 0.077 0.000 0.964 31 Q CA 1.118 56.958 55.803 0.061 0.000 0.855 31 Q CB -0.289 28.485 28.738 0.061 0.000 0.918 31 Q HN 0.437 nan 8.270 nan 0.000 0.444 32 F N -0.232 119.714 119.950 -0.007 0.000 2.134 32 F HA -0.129 4.407 4.527 0.015 0.000 0.299 32 F C 1.666 177.468 175.800 0.004 0.000 1.097 32 F CA 1.363 59.363 58.000 0.001 0.000 1.264 32 F CB -0.050 38.951 39.000 0.003 0.000 1.001 32 F HN 0.086 nan 8.300 nan 0.000 0.479 33 I N 0.427 121.024 120.570 0.044 0.000 2.252 33 I HA -0.308 3.869 4.170 0.012 0.000 0.245 33 I C 1.851 177.826 176.117 -0.237 0.000 1.102 33 I CA 1.061 62.322 61.300 -0.066 0.000 1.385 33 I CB -0.563 37.480 38.000 0.071 0.000 1.064 33 I HN 0.209 nan 8.210 nan 0.000 0.414 34 N N 0.800 119.406 118.700 -0.157 0.000 2.244 34 N HA -0.079 4.668 4.740 0.012 0.000 0.183 34 N C 1.918 177.306 175.510 -0.204 0.000 1.016 34 N CA 1.146 54.091 53.050 -0.176 0.000 0.866 34 N CB -0.201 38.238 38.487 -0.079 0.000 0.980 34 N HN 0.340 nan 8.380 nan 0.000 0.430 35 L N 0.613 121.723 121.223 -0.188 0.000 2.217 35 L HA 0.021 4.368 4.340 0.012 0.000 0.211 35 L C 2.372 179.093 176.870 -0.248 0.000 1.107 35 L CA 0.451 55.181 54.840 -0.184 0.000 0.783 35 L CB -0.382 41.592 42.059 -0.142 0.000 0.919 35 L HN 0.074 nan 8.230 nan 0.000 0.442 36 A N 0.098 122.710 122.820 -0.346 0.000 1.892 36 A HA -0.129 4.199 4.320 0.012 0.000 0.218 36 A C 2.028 179.490 177.584 -0.203 0.000 1.188 36 A CA 1.827 53.690 52.037 -0.290 0.000 0.631 36 A CB -0.937 17.933 19.000 -0.217 0.000 0.822 36 A HN 0.548 nan 8.150 nan 0.000 0.447 37 G N -2.224 106.387 108.800 -0.315 0.000 2.179 37 G HA2 -0.414 3.553 3.960 0.012 0.000 0.260 37 G HA3 -0.414 3.553 3.960 0.012 0.000 0.260 37 G C 0.752 175.473 174.900 -0.299 0.000 0.977 37 G CA 1.091 45.989 45.100 -0.337 0.000 0.641 37 G HN 1.364 nan 8.290 nan 0.000 0.533 38 Y N 0.313 120.517 120.300 -0.159 0.000 2.274 38 Y HA 0.128 4.686 4.550 0.014 0.000 0.290 38 Y C 2.384 178.194 175.900 -0.150 0.000 1.145 38 Y CA 1.635 59.658 58.100 -0.128 0.000 1.203 38 Y CB -0.564 37.864 38.460 -0.054 0.000 0.984 38 Y HN 0.270 nan 8.280 nan 0.000 0.533 39 K N 0.859 121.025 120.400 -0.389 0.000 2.280 39 K HA -0.093 4.234 4.320 0.012 0.000 0.202 39 K C 1.706 178.087 176.600 -0.364 0.000 1.047 39 K CA 1.446 57.589 56.287 -0.240 0.000 0.942 39 K CB -0.153 32.174 32.500 -0.290 0.000 0.739 39 K HN 0.425 nan 8.250 nan 0.000 0.457 40 K N 0.184 120.183 120.400 -0.669 0.000 2.439 40 K HA -0.039 4.289 4.320 0.012 0.000 0.197 40 K C 0.895 177.184 176.600 -0.518 0.000 1.041 40 K CA 0.479 56.058 56.287 -1.179 0.000 0.970 40 K CB 0.199 31.964 32.500 -1.224 0.000 0.773 40 K HN -0.021 nan 8.250 nan 0.000 0.479 41 L N -0.370 120.700 121.223 -0.255 0.000 2.667 41 L HA 0.215 4.562 4.340 0.012 0.000 0.232 41 L C 0.934 177.769 176.870 -0.059 0.000 1.138 41 L CA 0.594 55.367 54.840 -0.112 0.000 0.921 41 L CB 0.158 42.160 42.059 -0.095 0.000 1.180 41 L HN 0.359 nan 8.230 nan 0.000 0.487 42 G N -0.228 108.556 108.800 -0.027 0.000 2.136 42 G HA2 -0.258 3.709 3.960 0.012 0.000 0.242 42 G HA3 -0.258 3.709 3.960 0.012 0.000 0.242 42 G C 0.206 175.125 174.900 0.032 0.000 0.989 42 G CA 0.303 45.420 45.100 0.028 0.000 0.682 42 G HN 0.273 nan 8.290 nan 0.000 0.522 43 L N -0.338 120.925 121.223 0.066 0.000 2.344 43 L HA 0.631 4.978 4.340 0.012 0.000 0.272 43 L C 0.696 177.719 176.870 0.254 0.000 1.035 43 L CA -0.973 53.929 54.840 0.104 0.000 0.807 43 L CB 1.407 43.499 42.059 0.055 0.000 1.237 43 L HN -0.005 nan 8.230 nan 0.000 0.442 44 K N 0.571 121.078 120.400 0.179 0.000 2.118 44 K HA 0.223 4.550 4.320 0.012 0.000 0.254 44 K C 0.463 177.080 176.600 0.027 0.000 0.961 44 K CA -0.663 55.779 56.287 0.259 0.000 0.876 44 K CB 1.661 34.327 32.500 0.276 0.000 1.077 44 K HN 0.352 nan 8.250 nan 0.000 0.440 45 F N 2.261 122.138 119.950 -0.122 0.000 2.120 45 F HA -0.255 4.279 4.527 0.011 0.000 0.300 45 F C 1.277 176.955 175.800 -0.204 0.000 1.095 45 F CA 1.966 59.694 58.000 -0.455 0.000 1.249 45 F CB 0.046 38.915 39.000 -0.218 0.000 0.995 45 F HN 0.621 nan 8.300 nan 0.000 0.480 46 D N 0.351 120.631 120.400 -0.200 0.000 2.265 46 D HA -0.161 4.487 4.640 0.012 0.000 0.208 46 D C 1.689 177.807 176.300 -0.302 0.000 0.977 46 D CA 1.284 55.075 54.000 -0.349 0.000 0.871 46 D CB -0.480 40.003 40.800 -0.528 0.000 0.925 46 D HN 0.405 nan 8.370 nan 0.000 0.485 47 D N -0.464 119.846 120.400 -0.151 0.000 2.312 47 D HA -0.064 4.583 4.640 0.012 0.000 0.211 47 D C 1.739 177.902 176.300 -0.228 0.000 0.964 47 D CA 0.225 54.169 54.000 -0.093 0.000 0.877 47 D CB 0.122 40.897 40.800 -0.042 0.000 0.924 47 D HN 0.191 nan 8.370 nan 0.000 0.515 48 L N 0.542 121.502 121.223 -0.439 0.000 2.418 48 L HA 0.121 4.468 4.340 0.012 0.000 0.218 48 L C 0.800 177.454 176.870 -0.360 0.000 1.125 48 L CA 0.189 54.763 54.840 -0.444 0.000 0.835 48 L CB -0.304 41.362 42.059 -0.654 0.000 0.953 48 L HN -0.054 nan 8.230 nan 0.000 0.454 49 I N 0.851 121.195 120.570 -0.377 0.000 2.668 49 I HA -0.015 4.163 4.170 0.012 0.000 0.285 49 I C 0.986 177.062 176.117 -0.069 0.000 1.168 49 I CA -0.188 61.018 61.300 -0.156 0.000 1.424 49 I CB 0.262 38.216 38.000 -0.076 0.000 1.377 49 I HN 0.078 nan 8.210 nan 0.000 0.560 50 A N 6.291 129.103 122.820 -0.014 0.000 2.545 50 A HA 0.031 4.358 4.320 0.012 0.000 0.253 50 A C 1.183 178.773 177.584 0.011 0.000 1.074 50 A CA -0.128 51.909 52.037 -0.000 0.000 0.760 50 A CB -0.134 18.875 19.000 0.015 0.000 1.005 50 A HN 0.919 nan 8.150 nan 0.000 0.506 51 E N 1.704 121.903 120.200 -0.002 0.000 2.474 51 E HA 0.040 4.397 4.350 0.012 0.000 0.195 51 E C -0.376 176.227 176.600 0.005 0.000 1.039 51 E CA 0.155 56.554 56.400 -0.002 0.000 0.881 51 E CB 0.044 29.735 29.700 -0.014 0.000 0.970 51 E HN 0.651 nan 8.360 nan 0.000 0.486 52 E N 2.981 123.187 120.200 0.009 0.000 2.515 52 E HA 0.113 4.470 4.350 0.012 0.000 0.315 52 E C -0.735 175.873 176.600 0.013 0.000 1.523 52 E CA -0.095 56.311 56.400 0.009 0.000 1.704 52 E CB -0.436 29.269 29.700 0.009 0.000 1.395 52 E HN 0.372 nan 8.360 nan 0.000 0.490 53 N N -1.333 117.376 118.700 0.015 0.000 2.710 53 N HA 0.192 4.939 4.740 0.012 0.000 0.257 53 N C -2.468 173.052 175.510 0.017 0.000 1.327 53 N CA -1.522 51.539 53.050 0.019 0.000 0.861 53 N CB 1.957 40.462 38.487 0.031 0.000 1.532 53 N HN -0.241 nan 8.380 nan 0.000 0.499 54 P HA -0.121 nan 4.420 nan 0.000 0.216 54 P C 1.603 178.912 177.300 0.015 0.000 1.153 54 P CA 0.916 64.025 63.100 0.014 0.000 0.858 54 P CB 0.331 32.039 31.700 0.014 0.000 0.789 55 I N -0.780 119.805 120.570 0.024 0.000 2.127 55 I HA -0.197 3.980 4.170 0.012 0.000 0.241 55 I C 2.564 178.686 176.117 0.009 0.000 1.075 55 I CA 1.527 62.843 61.300 0.026 0.000 1.334 55 I CB -1.339 36.691 38.000 0.051 0.000 1.040 55 I HN -0.019 nan 8.210 nan 0.000 0.405 56 M N -0.065 119.540 119.600 0.008 0.000 2.229 56 M HA -0.170 4.317 4.480 0.012 0.000 0.264 56 M C 2.179 178.464 176.300 -0.025 0.000 1.063 56 M CA 1.428 56.717 55.300 -0.019 0.000 1.114 56 M CB -0.894 31.701 32.600 -0.008 0.000 1.387 56 M HN 0.292 nan 8.290 nan 0.000 0.420 57 Q N -0.843 118.950 119.800 -0.012 0.000 2.119 57 Q HA -0.069 4.278 4.340 0.012 0.000 0.201 57 Q C 2.022 178.011 176.000 -0.019 0.000 0.972 57 Q CA 1.556 57.350 55.803 -0.015 0.000 0.847 57 Q CB -0.759 27.975 28.738 -0.007 0.000 0.903 57 Q HN 0.470 nan 8.270 nan 0.000 0.433 58 T N 1.333 115.881 114.554 -0.009 0.000 2.737 58 T HA -0.087 4.270 4.350 0.012 0.000 0.265 58 T C 1.856 176.550 174.700 -0.009 0.000 1.038 58 T CA 1.404 63.502 62.100 -0.003 0.000 1.144 58 T CB -0.204 68.670 68.868 0.010 0.000 0.866 58 T HN 0.400 nan 8.240 nan 0.000 0.434 59 A N 1.299 124.111 122.820 -0.014 0.000 1.877 59 A HA 0.003 4.330 4.320 0.012 0.000 0.216 59 A C 2.295 179.809 177.584 -0.115 0.000 1.186 59 A CA 1.255 53.279 52.037 -0.022 0.000 0.620 59 A CB -0.902 18.077 19.000 -0.035 0.000 0.822 59 A HN 0.473 nan 8.150 nan 0.000 0.443 60 L N -1.232 119.932 121.223 -0.098 0.000 2.131 60 L HA -0.147 4.201 4.340 0.012 0.000 0.210 60 L C 2.783 179.580 176.870 -0.122 0.000 1.092 60 L CA 1.548 56.321 54.840 -0.112 0.000 0.759 60 L CB -0.414 41.605 42.059 -0.066 0.000 0.903 60 L HN 0.464 nan 8.230 nan 0.000 0.435 61 R N 0.345 120.792 120.500 -0.089 0.000 2.115 61 R HA -0.126 4.221 4.340 0.012 0.000 0.226 61 R C 2.236 178.475 176.300 -0.101 0.000 1.100 61 R CA 1.131 57.185 56.100 -0.077 0.000 0.980 61 R CB 0.071 30.346 30.300 -0.042 0.000 0.875 61 R HN 0.157 nan 8.270 nan 0.000 0.445 62 R N -0.048 120.382 120.500 -0.118 0.000 2.275 62 R HA 0.061 4.408 4.340 0.012 0.000 0.199 62 R C 0.032 176.129 176.300 -0.338 0.000 0.989 62 R CA -0.082 55.946 56.100 -0.121 0.000 1.016 62 R CB -0.021 30.300 30.300 0.034 0.000 0.918 62 R HN 0.041 nan 8.270 nan 0.000 0.473 63 L N 2.910 123.846 121.223 -0.478 0.000 2.513 63 L HA 0.123 4.470 4.340 0.012 0.000 0.272 63 L C -2.107 174.574 176.870 -0.314 0.000 1.187 63 L CA -1.866 52.628 54.840 -0.577 0.000 0.895 63 L CB 0.206 42.046 42.059 -0.365 0.000 1.147 63 L HN -0.035 nan 8.230 nan 0.000 0.483 64 P HA -0.004 nan 4.420 nan 0.000 0.266 64 P C 0.265 177.440 177.300 -0.208 0.000 1.195 64 P CA -0.018 62.996 63.100 -0.143 0.000 0.768 64 P CB 0.556 32.225 31.700 -0.050 0.000 0.838 65 E N 1.687 121.741 120.200 -0.244 0.000 2.086 65 E HA -0.292 4.065 4.350 0.012 0.000 0.205 65 E C 1.562 177.835 176.600 -0.545 0.000 1.027 65 E CA 2.051 58.168 56.400 -0.472 0.000 0.830 65 E CB -0.260 29.232 29.700 -0.346 0.000 0.751 65 E HN 0.664 nan 8.360 nan 0.000 0.456 66 D N 0.903 121.181 120.400 -0.204 0.000 2.104 66 D HA -0.239 4.408 4.640 0.012 0.000 0.194 66 D C 1.538 177.793 176.300 -0.076 0.000 0.994 66 D CA 1.439 55.412 54.000 -0.046 0.000 0.830 66 D CB -0.418 40.388 40.800 0.010 0.000 0.959 66 D HN 0.316 nan 8.370 nan 0.000 0.452 67 E N 0.247 120.373 120.200 -0.124 0.000 2.152 67 E HA -0.093 4.265 4.350 0.012 0.000 0.192 67 E C 2.174 178.670 176.600 -0.174 0.000 0.983 67 E CA 0.785 57.095 56.400 -0.151 0.000 0.818 67 E CB -0.042 29.577 29.700 -0.134 0.000 0.758 67 E HN 0.217 nan 8.360 nan 0.000 0.467 68 S N -0.074 115.495 115.700 -0.218 0.000 2.368 68 S HA -0.148 4.329 4.470 0.012 0.000 0.224 68 S C 1.811 176.355 174.600 -0.094 0.000 1.029 68 S CA 0.997 59.077 58.200 -0.201 0.000 0.988 68 S CB -0.243 62.771 63.200 -0.311 0.000 0.838 68 S HN 0.369 nan 8.310 nan 0.000 0.462 69 Y N 1.157 121.440 120.300 -0.028 0.000 2.242 69 Y HA -0.055 4.502 4.550 0.012 0.000 0.291 69 Y C 2.756 178.662 175.900 0.010 0.000 1.137 69 Y CA 0.453 58.548 58.100 -0.008 0.000 1.181 69 Y CB -0.334 38.115 38.460 -0.018 0.000 0.989 69 Y HN 0.396 nan 8.280 nan 0.000 0.527 70 A N 0.439 123.332 122.820 0.122 0.000 1.898 70 A HA -0.186 4.141 4.320 0.012 0.000 0.216 70 A C 2.192 179.809 177.584 0.055 0.000 1.181 70 A CA 1.456 53.540 52.037 0.078 0.000 0.620 70 A CB -0.613 18.378 19.000 -0.015 0.000 0.819 70 A HN 0.389 nan 8.150 nan 0.000 0.442 71 R N -0.363 120.117 120.500 -0.032 0.000 2.081 71 R HA -0.095 4.252 4.340 0.012 0.000 0.235 71 R C 2.321 178.643 176.300 0.036 0.000 1.131 71 R CA 1.349 57.427 56.100 -0.035 0.000 0.960 71 R CB -0.391 29.888 30.300 -0.034 0.000 0.856 71 R HN 0.441 nan 8.270 nan 0.000 0.436 72 A N 0.238 123.107 122.820 0.080 0.000 1.883 72 A HA -0.249 4.078 4.320 0.012 0.000 0.217 72 A C 2.016 179.674 177.584 0.123 0.000 1.186 72 A CA 1.521 53.621 52.037 0.105 0.000 0.624 72 A CB -0.959 18.128 19.000 0.145 0.000 0.822 72 A HN 0.616 nan 8.150 nan 0.000 0.444 73 Y N 0.648 120.969 120.300 0.035 0.000 2.181 73 Y HA -0.194 4.363 4.550 0.012 0.000 0.288 73 Y C 2.484 178.395 175.900 0.019 0.000 1.146 73 Y CA 1.996 60.112 58.100 0.025 0.000 1.164 73 Y CB -0.355 38.117 38.460 0.019 0.000 0.982 73 Y HN 0.264 nan 8.280 nan 0.000 0.515 74 R N -0.090 120.338 120.500 -0.120 0.000 2.081 74 R HA -0.149 4.199 4.340 0.012 0.000 0.235 74 R C 2.317 178.501 176.300 -0.193 0.000 1.131 74 R CA 1.938 57.916 56.100 -0.204 0.000 0.960 74 R CB -0.517 29.746 30.300 -0.061 0.000 0.856 74 R HN 0.409 nan 8.270 nan 0.000 0.436 75 I N 0.569 121.073 120.570 -0.109 0.000 2.202 75 I HA -0.276 3.901 4.170 0.012 0.000 0.242 75 I C 2.287 178.364 176.117 -0.067 0.000 1.091 75 I CA 1.348 62.587 61.300 -0.101 0.000 1.368 75 I CB -0.200 37.795 38.000 -0.009 0.000 1.058 75 I HN 0.110 nan 8.210 nan 0.000 0.410 76 I N 0.347 120.906 120.570 -0.017 0.000 2.179 76 I HA -0.298 3.879 4.170 0.012 0.000 0.242 76 I C 2.817 178.897 176.117 -0.062 0.000 1.088 76 I CA 1.226 62.546 61.300 0.033 0.000 1.357 76 I CB -0.462 37.560 38.000 0.038 0.000 1.051 76 I HN 0.218 nan 8.210 nan 0.000 0.409 77 R N 1.615 121.960 120.500 -0.257 0.000 2.096 77 R HA -0.189 4.158 4.340 0.012 0.000 0.235 77 R C 2.239 178.440 176.300 -0.164 0.000 1.127 77 R CA 1.737 57.669 56.100 -0.281 0.000 0.968 77 R CB -0.290 29.653 30.300 -0.594 0.000 0.861 77 R HN 0.359 nan 8.270 nan 0.000 0.440 78 A N 0.288 122.995 122.820 -0.189 0.000 1.933 78 A HA -0.172 4.155 4.320 0.012 0.000 0.218 78 A C 1.831 179.317 177.584 -0.163 0.000 1.175 78 A CA 1.592 53.520 52.037 -0.182 0.000 0.628 78 A CB -0.735 18.122 19.000 -0.239 0.000 0.814 78 A HN 0.582 nan 8.150 nan 0.000 0.444 79 H N -1.670 117.357 119.070 -0.071 0.000 2.357 79 H HA -0.120 4.443 4.556 0.012 0.000 0.301 79 H C 2.334 177.625 175.328 -0.061 0.000 1.082 79 H CA 1.685 57.698 56.048 -0.059 0.000 1.342 79 H CB 0.090 29.823 29.762 -0.049 0.000 1.389 79 H HN 0.563 nan 8.280 nan 0.000 0.511 80 Q N 0.321 120.157 119.800 0.061 0.000 2.079 80 Q HA -0.113 4.234 4.340 0.012 0.000 0.200 80 Q C 2.073 178.073 176.000 -0.001 0.000 0.974 80 Q CA 2.188 58.002 55.803 0.019 0.000 0.840 80 Q CB -0.294 28.450 28.738 0.011 0.000 0.898 80 Q HN 0.351 nan 8.270 nan 0.000 0.430 81 T N 0.365 114.914 114.554 -0.009 0.000 2.777 81 T HA -0.148 4.209 4.350 0.012 0.000 0.266 81 T C 1.502 176.193 174.700 -0.015 0.000 1.040 81 T CA 1.395 63.500 62.100 0.008 0.000 1.141 81 T CB -0.320 68.551 68.868 0.005 0.000 0.868 81 T HN 0.388 nan 8.240 nan 0.000 0.444 82 E N 1.808 121.980 120.200 -0.046 0.000 2.051 82 E HA -0.122 4.236 4.350 0.012 0.000 0.192 82 E C 2.017 178.489 176.600 -0.215 0.000 0.991 82 E CA 0.978 57.331 56.400 -0.079 0.000 0.799 82 E CB -0.531 29.142 29.700 -0.045 0.000 0.748 82 E HN 0.548 nan 8.360 nan 0.000 0.449 83 L N -0.262 120.855 121.223 -0.176 0.000 2.275 83 L HA 0.047 4.395 4.340 0.012 0.000 0.215 83 L C 2.037 178.662 176.870 -0.409 0.000 1.119 83 L CA 2.105 56.777 54.840 -0.281 0.000 0.790 83 L CB -1.504 40.490 42.059 -0.108 0.000 0.919 83 L HN 0.190 nan 8.230 nan 0.000 0.443 84 T N -4.925 109.495 114.554 -0.224 0.000 3.129 84 T HA 0.037 4.395 4.350 0.012 0.000 0.251 84 T C 0.508 175.170 174.700 -0.064 0.000 1.117 84 T CA 0.277 62.348 62.100 -0.049 0.000 1.034 84 T CB -0.763 68.198 68.868 0.155 0.000 0.968 84 T HN 0.572 nan 8.240 nan 0.000 0.526 85 H N 1.094 120.152 119.070 -0.020 0.000 2.839 85 H HA -0.121 4.442 4.556 0.012 0.000 0.298 85 H C -0.268 174.898 175.328 -0.269 0.000 1.224 85 H CA 1.165 57.137 56.048 -0.127 0.000 1.144 85 H CB -2.367 27.301 29.762 -0.156 0.000 1.372 85 H HN 0.638 nan 8.280 nan 0.000 0.408 86 H N -0.863 118.245 119.070 0.064 0.000 2.864 86 H HA 0.589 5.150 4.556 0.008 0.000 0.354 86 H C 0.754 176.111 175.328 0.048 0.000 1.208 86 H CA -0.768 55.319 56.048 0.065 0.000 1.191 86 H CB 1.877 31.674 29.762 0.059 0.000 1.889 86 H HN -0.011 nan 8.280 nan 0.000 0.574 87 L N 0.967 122.333 121.223 0.237 0.000 2.313 87 L HA 0.378 4.726 4.340 0.012 0.000 0.268 87 L C 0.188 177.200 176.870 0.237 0.000 1.010 87 L CA -0.881 54.060 54.840 0.168 0.000 0.814 87 L CB 1.556 43.720 42.059 0.175 0.000 1.304 87 L HN 0.168 nan 8.230 nan 0.000 0.441 88 L N 1.139 122.522 121.223 0.266 0.000 2.466 88 L HA 0.271 4.619 4.340 0.012 0.000 0.257 88 L C -2.096 175.010 176.870 0.393 0.000 1.189 88 L CA -1.601 53.412 54.840 0.289 0.000 0.813 88 L CB 0.357 42.588 42.059 0.286 0.000 1.118 88 L HN 0.252 nan 8.230 nan 0.000 0.471 89 P HA 0.083 nan 4.420 nan 0.000 0.269 89 P C 0.146 177.283 177.300 -0.271 0.000 1.209 89 P CA -0.174 62.921 63.100 -0.008 0.000 0.776 89 P CB 0.498 32.178 31.700 -0.032 0.000 0.876 90 R N 2.529 122.633 120.500 -0.660 0.000 2.133 90 R HA -0.254 4.094 4.340 0.012 0.000 0.247 90 R C 1.610 177.453 176.300 -0.762 0.000 1.151 90 R CA 2.457 57.739 56.100 -1.363 0.000 0.971 90 R CB -0.914 28.787 30.300 -1.000 0.000 0.866 90 R HN 0.699 nan 8.270 nan 0.000 0.447 91 N N 0.101 118.587 118.700 -0.356 0.000 2.453 91 N HA -0.139 4.608 4.740 0.012 0.000 0.183 91 N C 0.983 176.464 175.510 -0.048 0.000 1.041 91 N CA 0.910 53.862 53.050 -0.163 0.000 0.900 91 N CB 0.002 38.427 38.487 -0.104 0.000 0.961 91 N HN 0.331 nan 8.380 nan 0.000 0.443 92 E N -1.058 119.141 120.200 -0.002 0.000 2.472 92 E HA 0.021 4.378 4.350 0.012 0.000 0.196 92 E C -0.429 176.336 176.600 0.275 0.000 1.033 92 E CA -0.412 56.067 56.400 0.131 0.000 0.886 92 E CB 0.138 29.924 29.700 0.143 0.000 0.944 92 E HN 0.345 nan 8.360 nan 0.000 0.492 93 W N 1.382 122.691 121.300 0.014 0.000 2.170 93 W HA 0.053 4.715 4.660 0.003 0.000 0.342 93 W C 0.665 177.196 176.519 0.020 0.000 1.294 93 W CA -0.985 56.365 57.345 0.009 0.000 1.246 93 W CB 0.050 29.507 29.460 -0.006 0.000 1.156 93 W HN -0.079 nan 8.180 nan 0.000 0.572 94 I N 3.429 124.137 120.570 0.230 0.000 2.533 94 I HA -0.025 4.153 4.170 0.012 0.000 0.284 94 I C 0.748 176.958 176.117 0.155 0.000 1.109 94 I CA -0.599 60.799 61.300 0.162 0.000 1.412 94 I CB -0.322 37.765 38.000 0.145 0.000 1.396 94 I HN 0.218 nan 8.210 nan 0.000 0.543 95 K N 4.599 125.079 120.400 0.133 0.000 2.154 95 K HA 0.370 4.697 4.320 0.012 0.000 0.264 95 K C 1.099 177.760 176.600 0.100 0.000 1.008 95 K CA -0.356 55.999 56.287 0.112 0.000 0.937 95 K CB 0.935 33.489 32.500 0.089 0.000 1.002 95 K HN 0.651 nan 8.250 nan 0.000 0.469 96 A N 2.014 124.884 122.820 0.084 0.000 1.948 96 A HA -0.244 4.083 4.320 0.012 0.000 0.220 96 A C 1.861 179.498 177.584 0.088 0.000 1.177 96 A CA 1.613 53.698 52.037 0.080 0.000 0.636 96 A CB -0.396 18.641 19.000 0.062 0.000 0.815 96 A HN 0.740 nan 8.150 nan 0.000 0.449 97 Q N -0.214 119.633 119.800 0.078 0.000 2.224 97 Q HA -0.079 4.268 4.340 0.012 0.000 0.203 97 Q C 1.587 177.639 176.000 0.087 0.000 0.970 97 Q CA 1.627 57.474 55.803 0.074 0.000 0.865 97 Q CB -0.183 28.591 28.738 0.059 0.000 0.922 97 Q HN 0.831 nan 8.270 nan 0.000 0.445 98 E N -0.045 120.214 120.200 0.098 0.000 2.447 98 E HA -0.042 4.316 4.350 0.012 0.000 0.195 98 E C -0.019 176.667 176.600 0.145 0.000 1.028 98 E CA 0.128 56.593 56.400 0.108 0.000 0.876 98 E CB 0.248 30.008 29.700 0.099 0.000 0.885 98 E HN 0.167 nan 8.360 nan 0.000 0.500 99 D N 1.632 122.130 120.400 0.165 0.000 2.801 99 D HA 0.034 4.681 4.640 0.012 0.000 0.232 99 D C -0.842 175.590 176.300 0.220 0.000 1.128 99 D CA -0.011 54.125 54.000 0.228 0.000 1.003 99 D CB -0.148 40.802 40.800 0.251 0.000 1.110 99 D HN -0.205 nan 8.370 nan 0.000 0.477 100 V N 3.107 123.151 119.914 0.218 0.000 2.644 100 V HA 0.298 4.425 4.120 0.012 0.000 0.295 100 V C -1.633 174.605 176.094 0.241 0.000 1.053 100 V CA -1.381 61.040 62.300 0.202 0.000 0.987 100 V CB 1.765 33.693 31.823 0.177 0.000 1.006 100 V HN 0.324 nan 8.190 nan 0.000 0.472 101 P HA 0.068 nan 4.420 nan 0.000 0.230 101 P C 0.324 177.636 177.300 0.019 0.000 1.791 101 P CA -0.160 62.983 63.100 0.072 0.000 1.020 101 P CB -0.435 31.304 31.700 0.065 0.000 1.977 102 Y N 0.174 120.525 120.300 0.085 0.000 2.333 102 Y HA -0.087 4.470 4.550 0.012 0.000 0.290 102 Y C 1.551 177.542 175.900 0.153 0.000 1.144 102 Y CA 0.759 58.920 58.100 0.101 0.000 1.228 102 Y CB -0.850 37.656 38.460 0.076 0.000 0.985 102 Y HN 0.071 nan 8.280 nan 0.000 0.542 103 L N -0.433 120.388 121.223 -0.670 0.000 2.408 103 L HA 0.144 4.491 4.340 0.012 0.000 0.215 103 L C 2.035 178.808 176.870 -0.163 0.000 1.081 103 L CA 0.593 55.214 54.840 -0.364 0.000 0.840 103 L CB -0.695 40.963 42.059 -0.670 0.000 1.002 103 L HN 0.357 nan 8.230 nan 0.000 0.468 104 L N 1.560 122.641 121.223 -0.237 0.000 2.021 104 L HA -0.152 4.195 4.340 0.012 0.000 0.215 104 L C -0.620 176.161 176.870 -0.149 0.000 1.074 104 L CA 2.463 57.170 54.840 -0.222 0.000 0.760 104 L CB -1.669 40.318 42.059 -0.119 0.000 0.889 104 L HN 0.232 nan 8.230 nan 0.000 0.433 105 P HA -0.212 nan 4.420 nan 0.000 0.218 105 P C 1.279 178.421 177.300 -0.262 0.000 1.149 105 P CA 1.739 64.714 63.100 -0.209 0.000 0.817 105 P CB -0.236 31.294 31.700 -0.284 0.000 0.785 106 Y N -0.139 120.102 120.300 -0.098 0.000 2.263 106 Y HA -0.065 4.492 4.550 0.012 0.000 0.292 106 Y C 2.728 178.564 175.900 -0.106 0.000 1.130 106 Y CA 0.777 58.826 58.100 -0.086 0.000 1.179 106 Y CB -1.096 37.313 38.460 -0.084 0.000 0.998 106 Y HN -0.183 nan 8.280 nan 0.000 0.532 107 I N -0.430 120.123 120.570 -0.030 0.000 2.202 107 I HA -0.303 3.875 4.170 0.012 0.000 0.242 107 I C 2.066 178.149 176.117 -0.058 0.000 1.091 107 I CA 1.332 62.562 61.300 -0.116 0.000 1.368 107 I CB -0.521 37.249 38.000 -0.383 0.000 1.058 107 I HN 0.200 nan 8.210 nan 0.000 0.410 108 L N 0.416 121.602 121.223 -0.062 0.000 2.083 108 L HA -0.235 4.113 4.340 0.012 0.000 0.209 108 L C 2.632 179.495 176.870 -0.012 0.000 1.083 108 L CA 1.511 56.344 54.840 -0.012 0.000 0.752 108 L CB -0.589 41.459 42.059 -0.017 0.000 0.899 108 L HN 0.340 nan 8.230 nan 0.000 0.433 109 E N 0.430 120.610 120.200 -0.034 0.000 2.072 109 E HA -0.232 4.125 4.350 0.012 0.000 0.191 109 E C 2.235 178.835 176.600 -0.000 0.000 0.985 109 E CA 1.172 57.556 56.400 -0.026 0.000 0.801 109 E CB 0.001 29.671 29.700 -0.050 0.000 0.750 109 E HN 0.436 nan 8.360 nan 0.000 0.452 110 A N 1.107 123.933 122.820 0.011 0.000 1.902 110 A HA -0.213 4.115 4.320 0.012 0.000 0.217 110 A C 1.952 179.549 177.584 0.022 0.000 1.181 110 A CA 1.625 53.674 52.037 0.020 0.000 0.623 110 A CB -0.498 18.516 19.000 0.024 0.000 0.818 110 A HN 0.342 nan 8.150 nan 0.000 0.443 111 E N -0.304 119.913 120.200 0.028 0.000 2.077 111 E HA -0.110 4.248 4.350 0.012 0.000 0.193 111 E C 2.340 178.957 176.600 0.028 0.000 0.989 111 E CA 0.898 57.322 56.400 0.040 0.000 0.800 111 E CB -0.279 29.460 29.700 0.066 0.000 0.746 111 E HN 0.617 nan 8.360 nan 0.000 0.452 112 A N 1.519 124.351 122.820 0.020 0.000 1.902 112 A HA -0.119 4.208 4.320 0.012 0.000 0.217 112 A C 2.379 179.970 177.584 0.011 0.000 1.181 112 A CA 1.708 53.754 52.037 0.014 0.000 0.623 112 A CB -0.556 18.448 19.000 0.006 0.000 0.818 112 A HN 0.292 nan 8.150 nan 0.000 0.443 113 A N -0.254 122.572 122.820 0.011 0.000 1.898 113 A HA 0.216 4.543 4.320 0.012 0.000 0.216 113 A C 2.485 180.076 177.584 0.012 0.000 1.181 113 A CA 1.929 53.972 52.037 0.010 0.000 0.620 113 A CB -0.931 18.076 19.000 0.010 0.000 0.819 113 A HN 1.012 nan 8.150 nan 0.000 0.442 114 A N -0.179 122.650 122.820 0.015 0.000 1.930 114 A HA -0.109 4.218 4.320 0.012 0.000 0.217 114 A C 2.061 179.653 177.584 0.014 0.000 1.175 114 A CA 2.254 54.300 52.037 0.015 0.000 0.627 114 A CB -0.371 18.641 19.000 0.020 0.000 0.815 114 A HN 0.423 nan 8.150 nan 0.000 0.443 115 K N 0.539 120.948 120.400 0.015 0.000 2.057 115 K HA -0.167 4.161 4.320 0.012 0.000 0.207 115 K C 1.932 178.537 176.600 0.009 0.000 1.049 115 K CA 2.070 58.365 56.287 0.012 0.000 0.931 115 K CB -0.361 32.147 32.500 0.014 0.000 0.714 115 K HN 0.610 nan 8.250 nan 0.000 0.440 116 E N 0.253 120.458 120.200 0.008 0.000 2.077 116 E HA -0.229 4.128 4.350 0.012 0.000 0.193 116 E C 1.922 178.526 176.600 0.006 0.000 0.989 116 E CA 1.208 57.611 56.400 0.006 0.000 0.800 116 E CB -0.077 29.626 29.700 0.005 0.000 0.746 116 E HN 0.310 nan 8.360 nan 0.000 0.452 117 K N 0.499 120.903 120.400 0.007 0.000 2.057 117 K HA -0.229 4.098 4.320 0.012 0.000 0.207 117 K C 1.877 178.480 176.600 0.006 0.000 1.049 117 K CA 1.950 58.241 56.287 0.006 0.000 0.931 117 K CB -0.182 32.323 32.500 0.007 0.000 0.714 117 K HN 0.084 nan 8.250 nan 0.000 0.440 118 D N 0.258 120.662 120.400 0.006 0.000 2.117 118 D HA -0.163 4.484 4.640 0.012 0.000 0.197 118 D C 1.537 177.839 176.300 0.004 0.000 0.987 118 D CA 1.516 55.520 54.000 0.005 0.000 0.829 118 D CB 0.182 40.985 40.800 0.006 0.000 0.961 118 D HN 0.317 nan 8.370 nan 0.000 0.460 119 E N -0.321 119.881 120.200 0.004 0.000 2.051 119 E HA -0.142 4.215 4.350 0.012 0.000 0.192 119 E C 2.342 178.943 176.600 0.002 0.000 0.991 119 E CA 0.730 57.132 56.400 0.003 0.000 0.799 119 E CB -0.099 29.603 29.700 0.003 0.000 0.748 119 E HN 0.375 nan 8.360 nan 0.000 0.449 120 L N 1.120 122.345 121.223 0.003 0.000 2.141 120 L HA -0.177 4.170 4.340 0.012 0.000 0.209 120 L C 1.795 178.666 176.870 0.002 0.000 1.094 120 L CA 0.726 55.568 54.840 0.003 0.000 0.763 120 L CB -0.254 41.807 42.059 0.003 0.000 0.908 120 L HN 0.063 nan 8.230 nan 0.000 0.437 121 D N -0.096 120.305 120.400 0.003 0.000 2.219 121 D HA -0.106 4.541 4.640 0.012 0.000 0.205 121 D C 1.274 177.575 176.300 0.002 0.000 0.970 121 D CA 0.969 54.970 54.000 0.003 0.000 0.851 121 D CB -0.052 40.750 40.800 0.003 0.000 0.943 121 D HN 0.321 nan 8.370 nan 0.000 0.488 122 N N 0.634 119.336 118.700 0.002 0.000 2.235 122 N HA 0.109 4.856 4.740 0.012 0.000 0.231 122 N C 0.398 175.908 175.510 0.001 0.000 1.177 122 N CA -0.119 52.932 53.050 0.001 0.000 0.874 122 N CB 1.225 39.712 38.487 0.001 0.000 1.097 122 N HN 0.330 nan 8.380 nan 0.000 0.518 123 I N -0.684 119.887 120.570 0.001 0.000 2.752 123 I HA 0.109 4.287 4.170 0.012 0.000 0.287 123 I C -0.066 176.052 176.117 0.000 0.000 1.188 123 I CA 0.168 61.468 61.300 0.001 0.000 1.427 123 I CB 0.532 38.533 38.000 0.001 0.000 1.365 123 I HN -0.177 nan 8.210 nan 0.000 0.585 124 E N 5.012 125.212 120.200 -0.000 0.000 2.191 124 E HA 0.484 4.842 4.350 0.012 0.000 0.274 124 E C -0.841 175.759 176.600 -0.000 0.000 0.948 124 E CA -1.050 55.350 56.400 -0.000 0.000 0.802 124 E CB 2.489 32.189 29.700 -0.001 0.000 1.137 124 E HN 0.634 nan 8.360 nan 0.000 0.397 125 V N 0.090 120.004 119.914 -0.000 0.000 2.370 125 V HA 0.409 4.537 4.120 0.012 0.000 0.279 125 V C -0.057 176.037 176.094 -0.000 0.000 1.029 125 V CA -0.688 61.612 62.300 -0.000 0.000 0.870 125 V CB 1.481 33.304 31.823 0.000 0.000 0.984 125 V HN 0.519 nan 8.190 nan 0.000 0.451 126 S N 4.922 120.622 115.700 -0.000 0.000 2.466 126 S HA 0.416 4.893 4.470 0.012 0.000 0.313 126 S C 0.271 174.870 174.600 -0.000 0.000 1.078 126 S CA -0.679 57.520 58.200 -0.000 0.000 1.115 126 S CB -0.221 62.979 63.200 -0.001 0.000 1.006 126 S HN 0.868 nan 8.310 nan 0.000 0.487 127 K N 0.000 120.400 120.400 -0.000 0.000 2.780 127 K HA 0.000 4.327 4.320 0.012 0.000 0.191 127 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 127 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543